Crystallography Open Database

Information card for entry 1574062

Preview

Coordinates	1574062.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimethyl ((2R,3R)-3-(benzo[b]thiophen-3-yl)-4-oxo-2-phenyloxetan-2-yl)phosphonate
Formula	C19 H17 O5 P S
Calculated formula	C19 H17 O5 P S
Title of publication	Isothiourea-Catalysed Enantioselective Synthesis of Phosphonate-Functionalised β-lactones
Authors of publication	Platt, Ffion M.; Wang, Yihong; Cordes, David Bradford; McKay, Aidan P.; Slawin, Alexandra; Panchal, Heena; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2025
a	10.3633 ± 0.0005 Å
b	7.8457 ± 0.0003 Å
c	12.019 ± 0.0006 Å
α	90°
β	110.666 ± 0.006°
γ	90°
Cell volume	914.35 ± 0.08 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298306 (current)	2025-03-07	cif/ Adding structures of 1574060, 1574061, 1574062 via cif-deposit CGI script.	1574062.cif